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	hartrees
Energy at 0K	-597.980074
Energy at 298.15K	-597.979600
HF Energy	-597.980074
Nuclear repulsion energy	83.847065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1153	1153	239.68
2	A'	693	693	200.79
3	A'	402	402	25.25

Atom	x (Å)	y (Å)
C1	0.000	0.932
F2	1.304	0.780
Cl3	-0.690	-0.742

	C1	F2	Cl3
C1		1.3131	1.8107
F2	1.3131		2.5085
Cl3	1.8107	2.5085

Number	Element	Mulliken
1	C	0.142
2	F	-0.126
3	Cl	-0.016

All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: B97D3/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.747	-0.158	0.000	0.764
CHELPG
AIM
ESP

	x	y	z
x	3.155	1.374	0.000
y	1.374	4.491	0.000
z	0.000	0.000	1.937

<r²>	57.675
(<r²>)^1/2	7.594